cyclopropanamine;4-[(2S)-2-[3-(difluoromethyl)-2-fluorophenyl]propyl]-6-(6-methoxy-2-thiaspiro[3.3]heptan-6-yl)-8-methylpyrido[2,3-d]pyrimidin-7-one

C28H33F3N4O2S — CID 156737259

About cyclopropanamine;4-[(2S)-2-[3-(difluoromethyl)-2-fluorophenyl]propyl]-6-(6-methoxy-2-thiaspiro[3.3]heptan-6-yl)-8-methylpyrido[2,3-d]pyrimidin-7-one

cyclopropanamine;4-[(2S)-2-[3-(difluoromethyl)-2-fluorophenyl]propyl]-6-(6-methoxy-2-thiaspiro[3.3]heptan-6-yl)-8-methylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 156737259) has the molecular formula C28H33F3N4O2S and a molecular weight of 546.66 g/mol. Its IUPAC name is cyclopropanamine;4-[(2S)-2-[3-(difluoromethyl)-2-fluorophenyl]propyl]-6-(6-methoxy-2-thiaspiro[3.3]heptan-6-yl)-8-methylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: cyclopropanamine;4-[(2S)-2-[3-(difluoromethyl)-2-fluorophenyl]propyl]-6-(6-methoxy-2-thiaspiro[3.3]heptan-6-yl)-8-methylpyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 156737259
• Molecular Formula: C28H33F3N4O2S
• Molecular Weight: 546.66 g/mol
• Exact Mass: 546.23
• IUPAC Name: cyclopropanamine;4-[(2S)-2-[3-(difluoromethyl)-2-fluorophenyl]propyl]-6-(6-methoxy-2-thiaspiro[3.3]heptan-6-yl)-8-methylpyrido[2,3-d]pyrimidin-7-one
• SMILES: COC1(c2cc3c(C[C@H](C)c4cccc(C(F)F)c4F)ncnc3n(C)c2=O)CC2(CSC2)C1.NC1CC1
• InChI: InChI=1S/C25H26F3N3O2S.C3H7N/c1-14(15-5-4-6-16(20(15)26)21(27)28)7-19-17-8-18(23(32)31(2)22(17)30-13-29-19)25(33-3)9-24(10-25)11-34-12-24;4-3-1-2-3/h4-6,8,13-14,21H,7,9-12H2,1-3H3;3H,1-2,4H2/t14-;/m0./s1
• InChIKey: NBSZIESLIKFSAJ-UQKRIMTDSA-N
• XLogP: 5.23
• TPSA: 83.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.66
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of cyclopropanamine;4-[(2S)-2-[3-(difluoromethyl)-2-fluorophenyl]propyl]-6-(6-methoxy-2-thiaspiro[3.3]heptan-6-yl)-8-methylpyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of cyclopropanamine;4-[(2S)-2-[3-(difluoromethyl)-2-fluorophenyl]propyl]-6-(6-methoxy-2-thiaspiro[3.3]heptan-6-yl)-8-methylpyrido[2,3-d]pyrimidin-7-one (CID 156737259) is cyclopropanamine;4-[(2S)-2-[3-(difluoromethyl)-2-fluorophenyl]propyl]-6-(6-methoxy-2-thiaspiro[3.3]heptan-6-yl)-8-methylpyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for cyclopropanamine;4-[(2S)-2-[3-(difluoromethyl)-2-fluorophenyl]propyl]-6-(6-methoxy-2-thiaspiro[3.3]heptan-6-yl)-8-methylpyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for cyclopropanamine;4-[(2S)-2-[3-(difluoromethyl)-2-fluorophenyl]propyl]-6-(6-methoxy-2-thiaspiro[3.3]heptan-6-yl)-8-methylpyrido[2,3-d]pyrimidin-7-one is COC1(c2cc3c(C[C@H](C)c4cccc(C(F)F)c4F)ncnc3n(C)c2=O)CC2(CSC2)C1.NC1CC1.

What is the InChIKey of cyclopropanamine;4-[(2S)-2-[3-(difluoromethyl)-2-fluorophenyl]propyl]-6-(6-methoxy-2-thiaspiro[3.3]heptan-6-yl)-8-methylpyrido[2,3-d]pyrimidin-7-one?

The InChIKey is NBSZIESLIKFSAJ-UQKRIMTDSA-N. The full InChI is InChI=1S/C25H26F3N3O2S.C3H7N/c1-14(15-5-4-6-16(20(15)26)21(27)28)7-19-17-8-18(23(32)31(2)22(17)30-13-29-19)25(33-3)9-24(10-25)11-34-12-24;4-3-1-2-3/h4-6,8,13-14,21H,7,9-12H2,1-3H3;3H,1-2,4H2/t14-;/m0./s1.

What are the key properties of cyclopropanamine;4-[(2S)-2-[3-(difluoromethyl)-2-fluorophenyl]propyl]-6-(6-methoxy-2-thiaspiro[3.3]heptan-6-yl)-8-methylpyrido[2,3-d]pyrimidin-7-one?

cyclopropanamine;4-[(2S)-2-[3-(difluoromethyl)-2-fluorophenyl]propyl]-6-(6-methoxy-2-thiaspiro[3.3]heptan-6-yl)-8-methylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 546.66 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropanamine;4-[(2S)-2-[3-(difluoromethyl)-2-fluorophenyl]propyl]-6-(6-methoxy-2-thiaspiro[3.3]heptan-6-yl)-8-methylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 156737259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).